REMARK Name = BDB064808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.312 -4.446 -0.545 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.031 -3.674 -1.689 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.771 -4.267 -2.482 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.761 -2.371 -1.986 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.377 -2.034 -2.723 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.989 -1.338 -1.275 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -3.747 -0.855 -0.017 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.797 -1.375 0.364 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.063 0.028 0.788 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.057 -0.367 1.732 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.533 1.423 0.916 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.607 2.058 1.972 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.716 1.789 3.171 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.576 2.860 1.584 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.965 3.134 2.351 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.261 3.436 0.271 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.239 3.798 0.294 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.825 4.024 1.357 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.944 3.949 -0.857 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.832 4.422 -0.704 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.472 3.971 -2.249 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.421 2.571 -2.884 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.552 2.228 -3.560 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.487 1.720 -2.836 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.257 0.817 -3.235 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.613 1.744 -1.917 0.00 0.00 +0.200 C ATOM 27 C LIG 1 2.244 1.014 -0.618 0.00 0.00 +0.231 C ATOM 28 O LIG 1 1.224 0.330 -0.507 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.131 1.031 0.422 0.00 0.00 -0.303 N ATOM 30 H LIG 1 2.773 0.567 1.252 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 4.305 1.888 0.592 0.00 0.00 +0.159 C ATOM 32 C LIG 1 5.535 1.524 -0.285 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.326 2.416 -0.618 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 5.885 0.251 -0.606 0.00 0.00 -0.302 N ATOM 35 H LIG 1 6.787 0.214 -1.065 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.130 -1.000 -0.497 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.106 -1.523 0.952 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.049 -1.327 1.723 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.054 -2.286 1.371 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.136 -2.597 2.335 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.809 -2.583 0.684 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.577 -4.087 0.572 0.00 0.00 +0.019 C ATOM 43 C LIG 1 1.482 -4.432 -0.441 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.112 -3.785 -0.188 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.578 -4.229 1.109 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -1.897 -3.466 1.375 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -1.957 -2.630 2.285 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.023 -3.651 0.637 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.809 -3.098 0.977 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.769 -5.686 1.189 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.309 -6.026 0.398 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.309 -5.905 2.028 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 1.367 4.903 -3.099 0.00 0.00 +0.141 C ATOM 54 C LIG 1 0.613 5.551 -4.253 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 1.916 5.941 -2.274 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 1.159 6.407 -1.843 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.163 4.662 0.005 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -1.864 5.889 0.885 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -0.765 6.766 0.314 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -0.329 6.682 -0.826 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -0.318 7.692 1.184 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -0.728 7.640 2.070 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -5.010 1.530 1.338 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -5.494 2.981 1.379 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -6.967 3.072 1.674 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -7.788 2.174 1.645 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -7.346 4.338 1.942 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -8.316 4.263 2.086 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 4.693 1.921 2.081 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 5.857 2.859 2.401 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 6.108 2.950 3.889 0.00 0.00 +0.305 C ATOM 72 O LIG 1 5.409 2.450 4.753 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 7.216 3.672 4.176 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 7.685 4.006 3.386 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 5.675 -2.071 -1.463 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.053 -2.629 -1.093 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 6.941 -3.821 -0.165 0.00 0.00 +0.211 C ATOM 78 O LIG 1 6.310 -4.835 -0.440 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 7.589 -3.692 1.028 0.00 0.00 -0.329 N ATOM 80 H LIG 1 7.412 -4.450 1.674 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 7.586 -2.773 1.466 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -2.635 -0.179 -2.202 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -3.852 0.593 -2.634 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -4.155 1.724 -2.288 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -4.643 -0.108 -3.470 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -5.389 0.498 -3.677 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.089 -5.733 -0.179 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.414 -6.659 0.134 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.463 -5.513 0.497 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -5.348 -5.435 2.024 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23